(3R,4S,5S)-4-fluoro-5-(hydroxymethyl)oxolane-2,3-diol

• ChemBase ID: 97011
• Molecular Formular: C5H9FO4
• Molecular Mass: 152.1209632
• Monoisotopic Mass: 152.04848699
• SMILES: O1[C@@H](CO)[C@H]([C@@H](C1O)O)F
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@@H]1F)O)O
• InChI: InChI=1S/C5H9FO4/c6-3-2(1-7)10-5(9)4(3)8/h2-5,7-9H,1H2/t2-,3+,4-,5?/m0/s1
• InChIKey: NZBLAOXQXYQYNW-CZBDKTQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S)-4-fluoro-5-(hydroxymethyl)oxolane-2,3-diol
• IUPAC Traditional name: (3R,4S,5S)-4-fluoro-5-(hydroxymethyl)oxolane-2,3-diol
• Synonyms: (3S,4R,5R)-4-Fluoro-5-(hydroxymethyl)tetrahydrofuran-2,3-diol; 3-Deoxy-3-fluoro-D-xylofuranose 97%

Database IDs

• CAS Number: 14537-01-0
• MDL Number: MFCD00069166
• PubChem SID: 162083641
• PubChem CID: 71299617

CALCULATED PROPERTIES

• Acid pKa: 11.269418
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4111133
• LogD (pH = 7.4): -1.4111711
• Log P: -1.4111125
• Molar Refractivity: 28.2688 cm^3
• Polarizability: 11.831362 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful